#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7221581
loop_
_publ_author_name
'Xue, Li-Ping'
'Li, Zhao-Hao'
'Ma, Lu-Fang'
'Wang, Li-Ya'
_publ_section_title
;
 Crystal engineering of cadmium coordination polymers decorated with
 nitro-functionalized thiophene-2,5-dicarboxylate and structurally related
 bis(imidazole) ligands with varying flexibility
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6441
_journal_paper_doi               10.1039/C5CE01248A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C19 H21 Cd N5 O6 S'
_chemical_formula_weight         559.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-07 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7557(5)
_cell_length_b                   15.4715(5)
_cell_length_c                   22.2958(8)
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.19
_cell_volume                     4368.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13952
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+9.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3393
_reflns_number_total             3906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01248a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221578--7221582.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7221581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.65141(18) 0.29617(15) 0.40763(10) 0.0437(6) Uani 1 1 d . . .
C6 C 0.3724(3) 0.58036(19) 0.41059(13) 0.0314(7) Uani 1 1 d . . .
C5 C 0.4073(2) 0.49095(18) 0.42781(13) 0.0289(7) Uani 1 1 d . . .
C4 C 0.3597(2) 0.43524(19) 0.46295(14) 0.0323(7) Uani 1 1 d . . .
H4 H 0.2952 0.4455 0.4771 0.039 Uiso 1 1 calc R . .
C3 C 0.4202(2) 0.35997(18) 0.47530(13) 0.0295(7) Uani 1 1 d . . .
C2 C 0.5125(2) 0.35753(17) 0.44984(12) 0.0258(6) Uani 1 1 d . . .
C1 C 0.6039(2) 0.29462(18) 0.45337(13) 0.0278(7) Uani 1 1 d . . .
C7 C 0.8105(4) 0.1781(2) 0.72432(17) 0.0619(12) Uani 1 1 d . . .
H7 H 0.8163 0.1273 0.7027 0.074 Uiso 1 1 calc R . .
C8 C 0.8617(4) 0.1947(2) 0.77907(18) 0.0692(14) Uani 1 1 d . . .
H8 H 0.9088 0.1583 0.8019 0.083 Uiso 1 1 calc R . .
N2 N 0.8313(3) 0.27528(18) 0.79496(12) 0.0447(7) Uani 1 1 d U A .
C9 C 0.7639(3) 0.3049(2) 0.74887(16) 0.0469(9) Uani 1 1 d U . .
C10A C 0.6877(11) 0.3728(9) 0.7525(7) 0.061(3) Uani 0.438(10) 1 d PU A 1
H10A H 0.6651 0.3744 0.7925 0.073 Uiso 0.438(10) 1 calc PR A 1
H10B H 0.6262 0.3631 0.7232 0.073 Uiso 0.438(10) 1 calc PR A 1
C11A C 0.7415(11) 0.4583(8) 0.7390(6) 0.091(4) Uani 0.438(10) 1 d PU A 1
H11A H 0.6927 0.5052 0.7412 0.137 Uiso 0.438(10) 1 calc PR A 1
H11B H 0.7631 0.4561 0.6993 0.137 Uiso 0.438(10) 1 calc PR A 1
H11C H 0.8022 0.4672 0.7683 0.137 Uiso 0.438(10) 1 calc PR A 1
C10B C 0.7267(8) 0.4009(6) 0.7461(5) 0.057(2) Uani 0.562(10) 1 d PU A 2
H10C H 0.7799 0.4367 0.7687 0.068 Uiso 0.562(10) 1 calc PR A 2
H10D H 0.7183 0.4204 0.7044 0.068 Uiso 0.562(10) 1 calc PR A 2
C11B C 0.6268(9) 0.4102(7) 0.7710(5) 0.110(4) Uani 0.562(10) 1 d PU A 2
H11D H 0.6049 0.4696 0.7685 0.165 Uiso 0.562(10) 1 calc PR A 2
H11E H 0.6356 0.3923 0.8126 0.165 Uiso 0.562(10) 1 calc PR A 2
H11F H 0.5741 0.3749 0.7485 0.165 Uiso 0.562(10) 1 calc PR A 2
C12 C 0.8749(3) 0.3229(2) 0.84914(15) 0.0476(9) Uani 1 1 d . . .
H12A H 0.8856 0.2835 0.8832 0.057 Uiso 1 1 calc R A .
H12B H 0.8249 0.3668 0.8583 0.057 Uiso 1 1 calc R . .
C13 C 0.6591(3) 0.0645(2) 0.54996(14) 0.0377(8) Uani 1 1 d . . .
H13 H 0.7098 0.0809 0.5254 0.045 Uiso 1 1 calc R . .
C14 C 0.6109(3) -0.0128(2) 0.54847(15) 0.0403(8) Uani 1 1 d . B .
H14 H 0.6217 -0.0590 0.5233 0.048 Uiso 1 1 calc R . .
C15 C 0.5518(3) 0.0690(2) 0.61779(14) 0.0389(8) Uani 1 1 d U A .
C16 C 0.4920(4) 0.0977(3) 0.6672(2) 0.0672(12) Uani 1 1 d U . .
H16A H 0.4330 0.0584 0.6683 0.081 Uiso 0.474(16) 1 calc PR B 1
H16B H 0.5376 0.0907 0.7049 0.081 Uiso 0.474(16) 1 calc PR B 1
H16C H 0.4805 0.0480 0.6921 0.081 Uiso 0.526(16) 1 d PR B 2
H16D H 0.5352 0.1385 0.6922 0.081 Uiso 0.526(16) 1 d PR B 2
C17A C 0.4514(14) 0.1836(8) 0.6656(6) 0.081(4) Uani 0.474(16) 1 d PU B 1
H17A H 0.4152 0.1932 0.7004 0.121 Uiso 0.474(16) 1 calc PR B 1
H17B H 0.4031 0.1915 0.6296 0.121 Uiso 0.474(16) 1 calc PR B 1
H17C H 0.5086 0.2240 0.6658 0.121 Uiso 0.474(16) 1 calc PR B 1
C17B C 0.3906(12) 0.1370(12) 0.6482(6) 0.102(4) Uani 0.526(16) 1 d PU B 2
H17D H 0.3577 0.1529 0.6831 0.153 Uiso 0.526(16) 1 calc PR B 2
H17E H 0.3464 0.0966 0.6242 0.153 Uiso 0.526(16) 1 calc PR B 2
H17F H 0.4003 0.1876 0.6246 0.153 Uiso 0.526(16) 1 calc PR B 2
C18 C 0.4743(3) -0.0824(2) 0.60530(16) 0.0466(9) Uani 1 1 d . B .
H18A H 0.4628 -0.1202 0.5704 0.056 Uiso 1 1 calc R . .
H18B H 0.4062 -0.0598 0.6129 0.056 Uiso 1 1 calc R . .
C19 C 0.5212(3) -0.1347(2) 0.65978(15) 0.0459(9) Uani 1 1 d . . .
H19A H 0.5319 -0.0970 0.6947 0.055 Uiso 1 1 calc R . .
H19B H 0.4712 -0.1791 0.6681 0.055 Uiso 1 1 calc R . .
Cd1 Cd 0.685686(18) 0.252839(13) 0.602591(10) 0.02993(8) Uani 1 1 d . . .
N1 N 0.3816(2) 0.29264(19) 0.51272(13) 0.0422(7) Uani 1 1 d . . .
N3 N 0.7488(2) 0.24674(18) 0.70512(12) 0.0441(7) Uani 1 1 d . A .
N4 N 0.6221(2) 0.11588(16) 0.59344(11) 0.0351(6) Uani 1 1 d . A .
N5 N 0.5424(2) -0.01020(16) 0.59157(12) 0.0364(6) Uani 1 1 d . . .
O3 O 0.43605(18) 0.63024(14) 0.38942(10) 0.0389(5) Uani 1 1 d . . .
O4 O 0.28127(18) 0.60173(14) 0.41973(11) 0.0444(6) Uani 1 1 d . . .
O5 O 0.3220(2) 0.31410(19) 0.54930(13) 0.0663(8) Uani 1 1 d . . .
O6 O 0.4086(2) 0.21796(16) 0.50463(13) 0.0576(7) Uani 1 1 d . . .
O1 O 0.62414(19) 0.24971(14) 0.49851(10) 0.0412(5) Uani 1 1 d . A .
S1 S 0.52527(6) 0.45097(5) 0.40986(3) 0.02904(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O2 Cd1 128.47(19) . 7_656
O4 C6 O3 123.8(3) . .
O4 C6 C5 117.3(3) . .
O3 C6 C5 118.8(3) . .
O4 C6 Cd1 60.94(15) . 5_666
O3 C6 Cd1 63.29(15) . 5_666
C5 C6 Cd1 171.4(2) . 5_666
C4 C5 C6 126.7(3) . .
C4 C5 S1 111.8(2) . .
C6 C5 S1 121.2(2) . .
C5 C4 C3 111.5(3) . .
C2 C3 C4 114.9(3) . .
C2 C3 N1 125.8(3) . .
C4 C3 N1 119.3(3) . .
C3 C2 C1 133.8(3) . .
C3 C2 S1 109.4(2) . .
C1 C2 S1 116.7(2) . .
O1 C1 O2 127.4(3) . .
O1 C1 C2 119.5(3) . .
O2 C1 C2 113.1(2) . .
C8 C7 N3 109.8(3) . .
C7 C8 N2 106.8(3) . .
C9 N2 C8 106.9(3) . .
C9 N2 C12 127.2(3) . .
C8 N2 C12 125.6(3) . .
N3 C9 N2 110.8(3) . .
N3 C9 C10A 119.8(6) . .
N2 C9 C10A 125.6(6) . .
N3 C9 C10B 127.0(5) . .
N2 C9 C10B 121.4(5) . .
C10A C9 C10B 26.2(6) . .
C9 C10A C11A 107.3(11) . .
C11B C10B C9 110.8(9) . .
N2 C12 C19 111.2(3) . 4_656
C14 C13 N4 109.6(3) . .
C13 C14 N5 106.5(3) . .
N4 C15 N5 110.4(3) . .
N4 C15 C16 125.2(3) . .
N5 C15 C16 124.3(3) . .
C17A C16 C17B 44.8(6) . .
C17A C16 C15 118.7(5) . .
C17B C16 C15 115.6(6) . .
N5 C18 C19 112.7(3) . .
C12 C19 C18 113.1(3) 4_646 .
O2 Cd1 N4 90.04(9) 7_656 .
O2 Cd1 N3 82.63(9) 7_656 .
N4 Cd1 N3 97.34(9) . .
O2 Cd1 O4 96.30(8) 7_656 5_666
N4 Cd1 O4 160.89(9) . 5_666
N3 Cd1 O4 101.33(9) . 5_666
O2 Cd1 O1 95.49(8) 7_656 .
N4 Cd1 O1 79.59(8) . .
N3 Cd1 O1 176.43(8) . .
O4 Cd1 O1 81.87(8) 5_666 .
O2 Cd1 O3 150.91(9) 7_656 5_666
N4 Cd1 O3 118.83(9) . 5_666
N3 Cd1 O3 96.17(9) . 5_666
O4 Cd1 O3 55.25(8) 5_666 5_666
O1 Cd1 O3 86.95(7) . 5_666
O2 Cd1 C6 123.91(9) 7_656 5_666
N4 Cd1 C6 142.64(10) . 5_666
N3 Cd1 C6 101.76(9) . 5_666
O4 Cd1 C6 27.64(9) 5_666 5_666
O1 Cd1 C6 81.81(8) . 5_666
O3 Cd1 C6 27.74(9) 5_666 5_666
O6 N1 O5 124.1(3) . .
O6 N1 C3 118.0(3) . .
O5 N1 C3 117.8(3) . .
C9 N3 C7 105.7(3) . .
C9 N3 Cd1 134.2(2) . .
C7 N3 Cd1 117.3(2) . .
C15 N4 C13 106.2(3) . .
C15 N4 Cd1 136.8(2) . .
C13 N4 Cd1 116.9(2) . .
C15 N5 C14 107.2(3) . .
C15 N5 C18 128.4(3) . .
C14 N5 C18 124.4(3) . .
C6 O3 Cd1 88.98(18) . 5_666
C6 O4 Cd1 91.42(19) . 5_666
C1 O1 Cd1 144.0(2) . .
C2 S1 C5 92.41(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.248(4) .
O2 Cd1 2.249(2) 7_656
C6 O4 1.249(4) .
C6 O3 1.253(4) .
C6 C5 1.489(4) .
C6 Cd1 2.691(3) 5_666
C5 C4 1.357(4) .
C5 S1 1.718(3) .
C4 C3 1.406(4) .
C3 C2 1.368(4) .
C3 N1 1.457(4) .
C2 C1 1.513(4) .
C2 S1 1.716(3) .
C1 O1 1.225(4) .
C7 C8 1.338(5) .
C7 N3 1.360(4) .
C8 N2 1.365(5) .
N2 C9 1.339(4) .
N2 C12 1.466(4) .
C9 N3 1.324(4) .
C9 C10A 1.440(13) .
C9 C10B 1.557(10) .
C10A C11A 1.537(19) .
C10B C11B 1.458(15) .
C12 C19 1.514(5) 4_656
C13 C14 1.344(5) .
C13 N4 1.380(4) .
C14 N5 1.375(4) .
C15 N4 1.320(4) .
C15 N5 1.356(4) .
C15 C16 1.480(5) .
C16 C17A 1.426(11) .
C16 C17B 1.446(12) .
C18 N5 1.469(4) .
C18 C19 1.521(5) .
C19 C12 1.514(5) 4_646
Cd1 O2 2.249(2) 7_656
Cd1 N4 2.269(3) .
Cd1 N3 2.332(3) .
Cd1 O4 2.353(2) 5_666
Cd1 O1 2.359(2) .
Cd1 O3 2.404(2) 5_666
Cd1 C6 2.691(3) 5_666
N1 O6 1.225(4) .
N1 O5 1.226(4) .
O3 Cd1 2.404(2) 5_666
O4 Cd1 2.353(2) 5_666
